1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile

C23H39N — CID 18643225

IUPAC1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCC1CCC(C2CCC(C3CCC(C)(C#N)CC3)CC2)CC1
InChIInChI=1S/C23H39N/c1-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-15-23(2,17-24)16-14-22/h18-22H,3-16H2,1-2H3
InChIKeyMEJHMQZVGQOXJY-UHFFFAOYSA-N
MW329.57 g/mol
LogP7.12
Rot. Bonds4

About 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile

1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 18643225) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID18643225
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESCCCC1CCC(C2CCC(C3CCC(C)(C#N)CC3)CC2)CC1
InChIInChI=1S/C23H39N/c1-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-15-23(2,17-24)16-14-22/h18-22H,3-16H2,1-2H3
InChIKeyMEJHMQZVGQOXJY-UHFFFAOYSA-N
XLogP7.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596899
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]acetonitrile
CID 70840657
2-[4-(4-propylcyclohexyl)cyclohexyl]acetonitrile
CID 14204808
1,1-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 101074767
1-[(E)-hex-3-enyl]-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 67922584
6-heptyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 23311793
1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 18643232
1-ethynyl-4-(4-propylcyclohexyl)cyclohexan-1-ol
CID 18364504
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
trans-(1R,2S)-1-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643274

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile (CID 18643225) is 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile is CCCC1CCC(C2CCC(C3CCC(C)(C#N)CC3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is MEJHMQZVGQOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N/c1-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-15-23(2,17-24)16-14-22/h18-22H,3-16H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile?
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 329.57 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18643225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).